2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide

C20H31NO2S — CID 60599967

IUPAC2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide
SMILESCC1CCCC(OCc2cccc(NC(=O)CSC(C)(C)C)c2)C1
InChIInChI=1S/C20H31NO2S/c1-15-7-5-10-18(11-15)23-13-16-8-6-9-17(12-16)21-19(22)14-24-20(2,3)4/h6,8-9,12,15,18H,5,7,10-11,13-14H2,1-4H3,(H,21,22)
InChIKeyBAGHRNNTWUWGEU-UHFFFAOYSA-N
MW349.54 g/mol
LogP5.25
Rot. Bonds6

About 2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide

2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide (PubChem CID 60599967) has the molecular formula C20H31NO2S and a molecular weight of 349.54 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide
PubChem CID60599967
Molecular FormulaC20H31NO2S
Molecular Weight349.54 g/mol
Exact Mass349.21
IUPAC Name2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide
SMILESCC1CCCC(OCc2cccc(NC(=O)CSC(C)(C)C)c2)C1
InChIInChI=1S/C20H31NO2S/c1-15-7-5-10-18(11-15)23-13-16-8-6-9-17(12-16)21-19(22)14-24-20(2,3)4/h6,8-9,12,15,18H,5,7,10-11,13-14H2,1-4H3,(H,21,22)
InChIKeyBAGHRNNTWUWGEU-UHFFFAOYSA-N
XLogP5.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide
CID 75437260
2-(cyclopropylmethylamino)-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide
CID 119754463
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide
CID 71883147
4-amino-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]pentanamide;hydrochloride
CID 120561478
4-amino-3-methoxy-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]butanamide
CID 120590544
2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-2-oxoacetamide
CID 95252065
N-[3-(hydroxymethyl)phenyl]-2-[(1S,3R)-3-methylcyclohexyl]oxyacetamide
CID 97249076
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(4-nitrophenoxy)acetamide
CID 60599997
methyl N-[4-methyl-1-[3-[(3-methylcyclohexyl)oxymethyl]anilino]-1-oxopentan-2-yl]carbamate
CID 60599927
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]piperidine-3-carboxamide;hydrochloride
CID 119306626
4-(methoxymethyl)-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]piperidine-4-carboxamide;hydrochloride
CID 120626279
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-pyridin-4-ylethyl)oxamide
CID 86864516

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide (CID 60599967) is 2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide is CC1CCCC(OCc2cccc(NC(=O)CSC(C)(C)C)c2)C1.
What is the InChIKey of 2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide?
The InChIKey is BAGHRNNTWUWGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2S/c1-15-7-5-10-18(11-15)23-13-16-8-6-9-17(12-16)21-19(22)14-24-20(2,3)4/h6,8-9,12,15,18H,5,7,10-11,13-14H2,1-4H3,(H,21,22).
What are the key properties of 2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide?
2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide has a molecular weight of 349.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide is sourced from PubChem (CID 60599967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).